60193936
  -OEChem-04182400183D

 69 74  0     1  0  0  0  0  0999 V2000
    3.1146    2.8240    1.3648 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    2.4140    2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.1847    1.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -3.0242    1.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -4.9702   -0.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    1.9057    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.7127    1.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.3763    0.8891 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7406   -2.8572    0.1218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.5467    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    0.9634    2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.5629    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.9111    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.9290    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.1040    0.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0691   -1.6100    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.7689    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    1.0349   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.9825    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -1.7360    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.6491    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    2.6094   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -4.0745   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.8602   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -2.7342    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -3.9282   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    3.3745   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    1.6731   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350    1.3042   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.2461   -2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    3.2033   -2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5018   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    1.1342   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    0.0759   -2.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    2.2668   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    0.5200   -2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -6.1664   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    2.3284    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    1.6392    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.1631    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    1.1858   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.5140    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    1.9987    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.5192    2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -1.4259   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -3.5814   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    2.1179   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.6923   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -1.1586    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.8180    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -0.7314    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -4.9747   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -2.6345    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -3.4093    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    4.1032   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.0612    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -0.1069   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    3.7972   -3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247    0.7709   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    1.4529   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -0.4028   -3.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    2.1324   -3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2804    0.3868   -2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000   -6.8880   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -6.0051   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -6.6106   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0214    2.7843    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    1.4799    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141    3.1020    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  1  0  0  0  0
  5 37  1  0  0  0  0
  6 29  1  0  0  0  0
  6 38  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  2  0  0  0  0
 21 51  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 26  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 56  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  2  0  0  0  0
 31 58  1  0  0  0  0
 32 35  1  0  0  0  0
 32 59  1  0  0  0  0
 33 36  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193936

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
46
18
34
7
91
89
55
42
107
98
99
110
33
43
30
85
78
51
47
113
104
58
22
62
81
12
96
86
74
88
114
15
108
24
82
57
19
67
61
41
63
27
105
69
93
75
112
40
100
56
102
103
68
87
13
90
70
23
54
20
50
79
73
38
21
3
60
71
28
52
83
14
25
66
53
5
32
106
94
9
29
45
31
76
35
44
72
65
101
2
77
84
59
109
8
80
36
48
37
10
26
4
92
6
49
17
64
11
97
39
16
95

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 1.45
10 0.16
11 0.31
12 0.31
13 0.27
14 -0.16
15 0.45
16 -0.33
18 0.41
19 -0.15
2 -0.65
20 0.28
21 -0.15
22 -0.01
23 -0.15
24 -0.14
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.08
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
38 0.28
4 -0.68
46 0.27
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.75
8 -0.81
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 cation
1 9 cation
1 9 donor
4 7 10 11 12 rings
5 9 14 16 17 19 rings
6 17 19 21 23 25 26 rings
6 22 27 28 31 32 35 rings
6 24 29 30 33 34 36 rings
6 8 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03967C9000000001

> <PUBCHEM_MMFF94_ENERGY>
108.5965

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17836099127776024387
10721379 63 18059852831565652168
10930396 42 17757512354746089362
11093857 51 18410007771745760156
11285246 1 17541653911985990484
11331351 85 17481423777070169634
11513181 2 18190170205170003253
11578080 2 18187945979330576955
11763715 3 16845003503372479075
12597179 24 18261381287128725931
13383661 66 16336935986574343895
13617811 41 17686622750449900007
15082195 135 18339629097335124159
15163728 17 18188492483516754797
15575132 122 17752772603992170301
15775530 1 18334021605234448115
15950262 2 16371870602541899660
19309040 13 18411709785702236445
20775438 99 18124561337630111871
21716022 299 18058448703851285612
23559900 14 18411135797318873970
24771293 8 17914593004888938498
25223398 141 18046620389841230456
3298306 158 18340774848601257976
4015057 19 18266740190849361155
4046055 25 17694497049059492302
4394409 98 18410294748839268908
44802255 64 17972335168387306532
45266715 3 18059286673820553052
46194498 28 18188759540646702599
513532 50 16917055686199753072
5265222 85 17903946666078838604
552612 73 18190201086480116219
57527295 17 17989204846116083265

> <PUBCHEM_SHAPE_MULTIPOLES>
741.58
13.44
6.57
2.61
14.02
9.14
-0.93
-10.51
-8.01
-11.48
-1.4
0.8
-1.78
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1614.279

> <PUBCHEM_SHAPE_VOLUME>
407.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$